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Compound Detail

CHEMBL1966035

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CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1

Basic Information

ChEMBL ID CHEMBL1966035
Phase Preclinical
Structure Type MOL
InChI Key MCBPNFWHHNJTGN-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.59
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O2
MW 293.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.94

Activity Summary

Ki 17 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 6.6 6.6 251.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.4 6.4 398.1 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 5.8 5.8 1584.9 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 5.8 5.8 1584.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase DCLK1
CHEMBL5683
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.3 5.3 5011.9 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.3 5.3 5011.9 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.3 5.3 5011.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.3 5.3 5011.9 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
Ki 5.2 5.2 6309.6 1
Aurora kinase B
CHEMBL2185
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase DCLK1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase BRSK1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine